Ir2Mg1Sc1
Ir2Mg1Sc1 is a semiconducting ternary alloy composed of iridium, magnesium, and scandium that is being investigated for its potential in catalytic materials science.
About Ir2Mg1Sc1
Ir2Mg1Sc1 is a specialized ternary alloy within the platinum-group metal family. Characterized by its semiconducting electronic nature, this compound occupies a unique niche where the structural influence of scandium and magnesium modifies the catalytic potential of iridium.
As a near-hull stable phase, this material is considered a promising candidate for experimental synthesis. Its structural complexity and electronic properties make it a compelling subject for researchers focused on developing high-performance catalysts that leverage the distinct chemical behaviors of platinum-group elements.
Key Properties
Cross-validated computational properties for Ir2Mg1Sc1, aggregated across 2 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Reported Structures
Lowest-energy structures reported for Ir2Mg1Sc1, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 0.00 | 0.0042 | -7.116 | 11.97 |
| Immm (No. 71) | orthorhombic | 0.14 | 2.9234 | -4.196 | 0.91 |
| Fm-3m (No. 225) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| Pmm2 (No. 25) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Cm (No. 8) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Imm2 (No. 44) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
Applications
Where Ir2Mg1Sc1 is used.
Frequently Asked Questions
Common questions about Ir2Mg1Sc1, answered from cross-validated data.
What is Ir2Mg1Sc1?
Ir2Mg1Sc1 is a semiconducting ternary alloy composed of iridium, magnesium, and scandium that is being investigated for its potential in catalytic materials science.
What is Ir2Mg1Sc1 used for?
What is the band gap of Ir2Mg1Sc1?
Is Ir2Mg1Sc1 a metal, semiconductor, or insulator?
Is Ir2Mg1Sc1 thermodynamically stable?
What is the crystal structure of Ir2Mg1Sc1?
What is the density of Ir2Mg1Sc1?
How many polymorphs of Ir2Mg1Sc1 are known?
What elements does Ir2Mg1Sc1 contain?
Where does the data for Ir2Mg1Sc1 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse landscape of platinum-group alloys, Ir2Mg1Sc1 distinguishes itself through its specific ternary composition compared to binary counterparts like As2Ir or BaPd. While many members of this class are metallic, the semiconducting character of this compound offers a different electronic pathway for surface reactions, positioning it as a specialized alternative to more traditional, highly conductive platinum-group catalysts.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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